5-acetyl-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 77790
• Molecular Formular: C6H5NO4
• Molecular Mass: 155.1082
• Monoisotopic Mass: 155.02185765
• SMILES: n1c(C(=O)O)cc(o1)C(=O)C
• Canonical SMILES: OC(=O)c1noc(c1)C(=O)C
• InChI: InChI=1S/C6H5NO4/c1-3(8)5-2-4(6(9)10)7-11-5/h2H,1H3,(H,9,10)
• InChIKey: BPFNHNJYQWTXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-acetyl-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-Acetyl-3-carboxyisoxazole; 5-Acetylisoxazole-3-carboxylic acid

Database IDs

• CAS Number: 145441-17-4
• MDL Number: MFCD11035732
• PubChem SID: 162042655
• PubChem CID: 17867521

CALCULATED PROPERTIES

• Acid pKa: 3.8931077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7534661
• LogD (pH = 7.4): -3.3582656
• Log P: -0.1411269
• Molar Refractivity: 34.6645 cm^3
• Polarizability: 12.650878 Å^3
• Polar Surface Area: 80.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant